tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C25H37N3O7 — CID 154944907

IUPACtert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O7/c1-25(2,3)35-24(32)28-16-10-14-20(28)21(29)27-19(22(30)33-4)13-8-9-15-26-23(31)34-17-18-11-6-5-7-12-18/h5-7,11-12,19-20H,8-10,13-17H2,1-4H3,(H,26,31)(H,27,29)/t19?,20-/m0/s1
InChIKeyOQQAICATEXANFC-ANYOKISRSA-N
MW491.59 g/mol
LogP3.14
Rot. Bonds10

About tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 154944907) has the molecular formula C25H37N3O7 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID154944907
Molecular FormulaC25H37N3O7
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Nametert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O7/c1-25(2,3)35-24(32)28-16-10-14-20(28)21(29)27-19(22(30)33-4)13-8-9-15-26-23(31)34-17-18-11-6-5-7-12-18/h5-7,11-12,19-20H,8-10,13-17H2,1-4H3,(H,26,31)(H,27,29)/t19?,20-/m0/s1
InChIKeyOQQAICATEXANFC-ANYOKISRSA-N
XLogP3.14
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 131743973
tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944854
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101093780
tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate
CID 10349630
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 159915089
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 131726089
tert-butyl (2S)-2-[[(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151307988

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 154944907) is tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OQQAICATEXANFC-ANYOKISRSA-N. The full InChI is InChI=1S/C25H37N3O7/c1-25(2,3)35-24(32)28-16-10-14-20(28)21(29)27-19(22(30)33-4)13-8-9-15-26-23(31)34-17-18-11-6-5-7-12-18/h5-7,11-12,19-20H,8-10,13-17H2,1-4H3,(H,26,31)(H,27,29)/t19?,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154944907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).